methyl (2S,3S,4R,5R,6R)-4-phenylmethoxy-6-phenylsulfanyl-5-prop-2-enoxy-3-tri(propan-2-yl)silyloxyoxane-2-carboxylate

C32H46O6SSi — CID 11330738

IUPACmethyl (2S,3S,4R,5R,6R)-4-phenylmethoxy-6-phenylsulfanyl-5-prop-2-enoxy-3-tri(propan-2-yl)silyloxyoxane-2-carboxylate
SMILESC=CCO[C@@H]1[C@@H](OCc2ccccc2)[C@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@@H](C(=O)OC)O[C@@H]1Sc1ccccc1
InChIInChI=1S/C32H46O6SSi/c1-9-20-35-30-27(36-21-25-16-12-10-13-17-25)28(38-40(22(2)3,23(4)5)24(6)7)29(31(33)34-8)37-32(30)39-26-18-14-11-15-19-26/h9-19,22-24,27-30,32H,1,20-21H2,2-8H3/t27-,28-,29-,30+,32+/m0/s1
InChIKeyKABFNLJUYXZJOS-SIKAAIQYSA-N
MW586.87 g/mol
LogP7.39
Rot. Bonds14

About methyl (2S,3S,4R,5R,6R)-4-phenylmethoxy-6-phenylsulfanyl-5-prop-2-enoxy-3-tri(propan-2-yl)silyloxyoxane-2-carboxylate

methyl (2S,3S,4R,5R,6R)-4-phenylmethoxy-6-phenylsulfanyl-5-prop-2-enoxy-3-tri(propan-2-yl)silyloxyoxane-2-carboxylate (PubChem CID 11330738) has the molecular formula C32H46O6SSi and a molecular weight of 586.87 g/mol. Its IUPAC name is methyl (2S,3S,4R,5R,6R)-4-phenylmethoxy-6-phenylsulfanyl-5-prop-2-enoxy-3-tri(propan-2-yl)silyloxyoxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S,4R,5R,6R)-4-phenylmethoxy-6-phenylsulfanyl-5-prop-2-enoxy-3-tri(propan-2-yl)silyloxyoxane-2-carboxylate
PubChem CID11330738
Molecular FormulaC32H46O6SSi
Molecular Weight586.87 g/mol
Exact Mass586.28
IUPAC Namemethyl (2S,3S,4R,5R,6R)-4-phenylmethoxy-6-phenylsulfanyl-5-prop-2-enoxy-3-tri(propan-2-yl)silyloxyoxane-2-carboxylate
SMILESC=CCO[C@@H]1[C@@H](OCc2ccccc2)[C@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@@H](C(=O)OC)O[C@@H]1Sc1ccccc1
InChIInChI=1S/C32H46O6SSi/c1-9-20-35-30-27(36-21-25-16-12-10-13-17-25)28(38-40(22(2)3,23(4)5)24(6)7)29(31(33)34-8)37-32(30)39-26-18-14-11-15-19-26/h9-19,22-24,27-30,32H,1,20-21H2,2-8H3/t27-,28-,29-,30+,32+/m0/s1
InChIKeyKABFNLJUYXZJOS-SIKAAIQYSA-N
XLogP7.39
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.87
LogP ≤ 57.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S,4R,5R,6R)-4-phenylmethoxy-6-phenylsulfanyl-5-prop-2-enoxy-3-tri(propan-2-yl)silyloxyoxane-2-carboxylate?
The IUPAC name of methyl (2S,3S,4R,5R,6R)-4-phenylmethoxy-6-phenylsulfanyl-5-prop-2-enoxy-3-tri(propan-2-yl)silyloxyoxane-2-carboxylate (CID 11330738) is methyl (2S,3S,4R,5R,6R)-4-phenylmethoxy-6-phenylsulfanyl-5-prop-2-enoxy-3-tri(propan-2-yl)silyloxyoxane-2-carboxylate.
What is the SMILES notation for methyl (2S,3S,4R,5R,6R)-4-phenylmethoxy-6-phenylsulfanyl-5-prop-2-enoxy-3-tri(propan-2-yl)silyloxyoxane-2-carboxylate?
The canonical SMILES for methyl (2S,3S,4R,5R,6R)-4-phenylmethoxy-6-phenylsulfanyl-5-prop-2-enoxy-3-tri(propan-2-yl)silyloxyoxane-2-carboxylate is C=CCO[C@@H]1[C@@H](OCc2ccccc2)[C@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@@H](C(=O)OC)O[C@@H]1Sc1ccccc1.
What is the InChIKey of methyl (2S,3S,4R,5R,6R)-4-phenylmethoxy-6-phenylsulfanyl-5-prop-2-enoxy-3-tri(propan-2-yl)silyloxyoxane-2-carboxylate?
The InChIKey is KABFNLJUYXZJOS-SIKAAIQYSA-N. The full InChI is InChI=1S/C32H46O6SSi/c1-9-20-35-30-27(36-21-25-16-12-10-13-17-25)28(38-40(22(2)3,23(4)5)24(6)7)29(31(33)34-8)37-32(30)39-26-18-14-11-15-19-26/h9-19,22-24,27-30,32H,1,20-21H2,2-8H3/t27-,28-,29-,30+,32+/m0/s1.
What are the key properties of methyl (2S,3S,4R,5R,6R)-4-phenylmethoxy-6-phenylsulfanyl-5-prop-2-enoxy-3-tri(propan-2-yl)silyloxyoxane-2-carboxylate?
methyl (2S,3S,4R,5R,6R)-4-phenylmethoxy-6-phenylsulfanyl-5-prop-2-enoxy-3-tri(propan-2-yl)silyloxyoxane-2-carboxylate has a molecular weight of 586.87 g/mol, XLogP of 7.39, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S,4R,5R,6R)-4-phenylmethoxy-6-phenylsulfanyl-5-prop-2-enoxy-3-tri(propan-2-yl)silyloxyoxane-2-carboxylate is sourced from PubChem (CID 11330738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).